3,4-dihydroisoquinoline-6,7-diol

• ChemBase ID: 81967
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: N1=Cc2cc(c(cc2CC1)O)O
• Canonical SMILES: Oc1cc2C=NCCc2cc1O
• InChI: InChI=1S/C9H9NO2/c11-8-3-6-1-2-10-5-7(6)4-9(8)12/h3-5,11-12H,1-2H2
• InChIKey: PWCQVMIYUGOTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroisoquinoline-6,7-diol
• IUPAC Traditional name: 3,4-dihydroisoquinoline-6,7-diol
• Synonyms: 3,4-dihydroisoquinoline-6,7-diol

Database IDs

• CAS Number: 4602-83-9
• MDL Number: MFCD00143490
• PubChem SID: 162069086
• PubChem CID: 5922170

CALCULATED PROPERTIES

• Acid pKa: 9.198052
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.434032
• LogD (pH = 7.4): 1.3091578
• Log P: 1.3548436
• Molar Refractivity: 46.8672 cm^3
• Polarizability: 16.977125 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%